methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate

C15H13NO3 — CID 11149502

IUPACmethyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C15H13NO3/c1-9-13(15(17)18-3)10(2)19-14(9)12-6-4-11(8-16)5-7-12/h4-7H,1-3H3
InChIKeyBXPXDAHDPVVTGP-UHFFFAOYSA-N
MW255.27 g/mol
LogP3.22
Rot. Bonds2

About methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate

methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate (PubChem CID 11149502) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate
PubChem CID11149502
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Namemethyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C15H13NO3/c1-9-13(15(17)18-3)10(2)19-14(9)12-6-4-11(8-16)5-7-12/h4-7H,1-3H3
InChIKeyBXPXDAHDPVVTGP-UHFFFAOYSA-N
XLogP3.22
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate
CID 11380259
methyl 4-ethyl-5-(4-methoxycarbonylphenyl)-2-methylfuran-3-carboxylate
CID 11220371
methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 23030189
methyl 2-methyl-4-oxo-5,6-diphenylpyran-3-carboxylate
CID 164684371
methyl 5-(4-cyanophenyl)furan-3-carboxylate
CID 90487672
dimethyl 2,5-dimethylfuran-3,4-dicarboxylate
CID 12706089
methyl 5-acetamido-4-cyano-2-methylfuran-3-carboxylate
CID 108733946
dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate
CID 135064497
methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
CID 135064086
methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate
CID 114370790
methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate
CID 45139279
methyl 5-[2-(4-cyanophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16540676

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate?
The IUPAC name of methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate (CID 11149502) is methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate?
The canonical SMILES for methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate is COC(=O)c1c(C)oc(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate?
The InChIKey is BXPXDAHDPVVTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-9-13(15(17)18-3)10(2)19-14(9)12-6-4-11(8-16)5-7-12/h4-7H,1-3H3.
What are the key properties of methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate?
methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate has a molecular weight of 255.27 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate is sourced from PubChem (CID 11149502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).